ACCESSION: MSBNK-BAFG-CSL2311094294
RECORD_TITLE: Pentoxifylline; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Pentoxifylline
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₈N₄O₃
CH$EXACT_MASS: 278.1379
CH$SMILES: Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
CH$LINK: CAS 6493-05-6
CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.772 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-01q0-3900000000-fbaed1e6733d54f4f936
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  42.0429 13.8 173
  43.0266 18.9 238
  56.0553 3.3 41
  67.0333 9.7 122
  69.0483 13.7 172
  81.0462 2 25
  82.0544 0.9 11
  83.0631 21.7 273
  94.0421 1.6 20
  96.0575 2.2 27
  97.0409 0.9 11
  99.0814 4.2 52
  108.0557 14.2 178
  109.0394 3.4 42
  110.0721 41.1 517
  111.0549 1.7 21
  113.0351 4 50
  122.059 6.5 81
  123.0432 9 113
  135.0665 10.1 127
  136.0507 1.7 21
  137.0825 8.9 112
  138.0668 79.3 999
  163.0615 22.4 282
  181.0722 34.8 438
  193.0712 1.7 21
//